As we try to understand why molecules behave as they do in electronic devices, we need new theoretical approaches that deliver more than just experimental observables. While agreement with experiment is undoubtedly the goal, at the same time we must ask what other information theory can provide. In this talk, I will outline some of our recent work looking at how we can use calculations of current density, complex band structure and the combination of simulation and machine learning to provide a richer understanding of transport phenomena.

Computational tools for chemical insight in molecular electronics

255th National Meeting (2018)

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